# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 18:48:46 2022
#   Inital geometry file: a 218 line input string
#   Ligand name: [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4ccccc4)C(N)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7OO  7OO  "[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid"  ligand  88  45  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7OO
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7OO  C10   C  CH2    0  -0.467  19.7393   8.0245  61.3012
 7OO  C13   C  CH3    0  -0.666  18.4227   6.9997  63.2589
 7OO  C20   C  CR16   0  -0.396  13.2428   7.9051  61.6170
 7OO  C21   C  CR6    0   0.139  12.9428   6.5470  61.7045
 7OO  C22   C  CR6    0   0.082  12.5494   5.9507  62.9984
 7OO  C24   C  CR16   0  -0.238  12.6518   4.1397  64.6014
 7OO  C26   C  CR16   0  -0.238  11.3482   6.0916  65.0955
 7OO  C28   C  CR16   0  -0.400  13.0394   5.7637  60.5550
 7OO  C02   C  CH1    0  -0.335  18.4711  12.7888  61.3596
 7OO  C05   C  CH2    0  -0.748  15.7493  11.6561  61.0894
 7OO  C06   C  CH1    0  -0.354  15.4083  10.1624  60.9886
 7OO  C07   C  C      0   0.564  16.4693   9.4097  60.1965
 7OO  C09   C  CH1    0  -0.197  18.5877   8.2515  60.3064
 7OO  C11   C  CH1    0  -0.216  19.6686   6.9353  62.3808
 7OO  C12   C  CH3    0  -0.668  19.8935   5.5194  61.8527
 7OO  C14   C  C      0   0.541  18.1928   6.9797  59.5574
 7OO  C18   C  CH2    0  -0.491  14.0219   9.9370  60.3710
 7OO  C19   C  CR6    0   0.174  13.6270   8.4864  60.4128
 7OO  C23   C  CR16   0  -0.311  13.0137   4.6906  63.3805
 7OO  C25   C  CR16   0  -0.266  11.8179   4.8380  65.4647
 7OO  C27   C  CR16   0  -0.309  11.7107   6.6418  63.8749
 7OO  C29   C  CR6    0   0.133  13.4217   6.3210  59.3376
 7OO  C30   C  CR6    0   0.076  13.5616   5.4868  58.1261
 7OO  C31   C  CR16   0  -0.308  14.6348   5.6916  57.2564
 7OO  C32   C  CR16   0  -0.239  14.7821   4.9168  56.1159
 7OO  C33   C  CR16   0  -0.265  13.8599   3.9202  55.8242
 7OO  C34   C  CR16   0  -0.239  12.7899   3.7049  56.6829
 7OO  C35   C  CR16   0  -0.309  12.6428   4.4803  57.8245
 7OO  C36   C  CR16   0  -0.380  13.7005   7.6864  59.2806
 7OO  C38   C  CH2    0  -0.454  19.0683  11.7639  60.4116
 7OO  C39   C  CH2    0  -0.480  20.1756  12.2784  59.4878
 7OO  C40   C  C      0   0.115  20.6121  11.1703  58.5716
 7OO  C41   C  C1     0  -0.298  19.9150  10.9092  57.3926
 7OO  C42   C  C1     0  -0.239  20.2418   9.8222  56.5944
 7OO  C43   C  C1     0  -0.296  21.2769   8.9712  56.9642
 7OO  C44   C  C1     0  -0.242  21.9818   9.2219  58.1346
 7OO  C45   C  C1     0  -0.297  21.6496  10.3123  58.9291
 7OO  N01   N  NH2    0  -0.796  19.5034  13.3350  62.2407
 7OO  N08   N  NH1    0  -0.656  17.4435   8.8548  60.9377
 7OO  N15   N  NH2    0  -0.812  19.0347   6.6645  58.5610
 7OO  O04   O  OP    -1  -0.795  16.5274  13.2089  63.2175
 7OO  O16   O  O      0  -0.482  17.2245   6.2990  59.8553
 7OO  O17   O  O      0  -0.499  16.4362   9.3270  58.9738
 7OO  O37   O  O      0  -0.798  17.5257  10.8033  63.0268
 7OO  H102  H  HCH2   0   0.246  20.6412   7.8569  60.7072
 7OO  H101  H  HCH2   0   0.249  19.9016   8.9855  61.7987
 7OO  H132  H  HCH3   0   0.225  18.5113   6.2998  64.0918
 7OO  H131  H  HCH3   0   0.220  18.2782   7.9946  63.6840
 7OO  H133  H  HCH3   0   0.219  17.5227   6.7368  62.7027
 7OO  H201  H  HCR6   0   0.246  13.1997   8.5216  62.5086
 7OO  H241  H  HCR6   0   0.255  13.0301   3.1649  64.8813
 7OO  H261  H  HCR6   0   0.255  10.6918   6.6420  65.7571
 7OO  H281  H  HCR6   0   0.249  12.8194   4.7041  60.6123
 7OO  H021  H  HCH1   0   0.223  18.0667  13.6181  60.7654
 7OO  H052  H  HCH2   0   0.254  16.0056  12.0621  60.1057
 7OO  H051  H  HCH2   0   0.256  14.8485  12.1902  61.4035
 7OO  H061  H  HCH1   0   0.253  15.3812   9.7540  62.0023
 7OO  H091  H  HCH1   0   0.268  18.9909   8.9470  59.5583
 7OO  H111  H  HCH1   0   0.223  20.5233   7.1561  63.0301
 7OO  H122  H  HCH3   0   0.227  20.0784   4.8351  62.6827
 7OO  H123  H  HCH3   0   0.224  19.0322   5.1347  61.3090
 7OO  H121  H  HCH3   0   0.221  20.7601   5.4721  61.1910
 7OO  H181  H  HCH2   0   0.243  13.9978  10.3103  59.3461
 7OO  H182  H  HCH2   0   0.249  13.3034  10.5303  60.9421
 7OO  H231  H  HCR6   0   0.253  13.6820   4.1424  62.7278
 7OO  H251  H  HCR6   0   0.255  11.5367   4.4084  66.4174
 7OO  H271  H  HCR6   0   0.253  11.3212   7.6130  63.5948
 7OO  H311  H  HCR6   0   0.253  15.3720   6.4525  57.4816
 7OO  H321  H  HCR6   0   0.254  15.6237   5.0871  55.4569
 7OO  H331  H  HCR6   0   0.254  13.9737   3.3153  54.9340
 7OO  H341  H  HCR6   0   0.255  12.0620   2.9351  56.4610
 7OO  H351  H  HCR6   0   0.251  11.7944   4.3141  58.4772
 7OO  H361  H  HCR6   0   0.243  13.9820   8.1364  58.3371
 7OO  H382  H  HCH2   0   0.236  18.2756  11.3531  59.7816
 7OO  H381  H  HCH2   0   0.234  19.4583  10.9245  60.9930
 7OO  H392  H  HCH2   0   0.237  21.0197  12.6406  60.0762
 7OO  H391  H  HCH2   0   0.231  19.8010  13.1253  58.9066
 7OO  H411  H  H      0   0.244  19.1027  11.5644  57.0983
 7OO  H421  H  H      0   0.252  19.6879   9.6374  55.6826
 7OO  H431  H  H      0   0.258  21.5362   8.1240  56.3416
 7OO  H441  H  H      0   0.252  22.7914   8.5668  58.4310
 7OO  H451  H  H      0   0.244  22.2007  10.4957  59.8445
 7OO  H1    H  HNH2   0   0.340  19.0766  13.9923  62.8831
 7OO  H011  H  HNH2   0   0.332  19.8629  12.5857  62.8229
 7OO  H081  H  HNH1   0   0.422  17.5575   9.2630  61.8671
 7OO  H152  H  HNH2   0   0.395  18.8973   5.8249  58.0227
 7OO  H151  H  HNH2   0   0.413  19.7920   7.2708  58.2899
 7OO  P03   P  P      0   1.197  17.0578  12.0897  62.3451

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7OO  C33  C32   aromatic  1.389  0.020  1.389
 7OO  C33  C34   aromatic  1.389  0.020  1.389
 7OO  C32  C31   aromatic  1.387  0.020  1.387
 7OO  C34  C35   aromatic  1.388  0.020  1.388
 7OO  C31  C30   aromatic  1.396  0.020  1.396
 7OO  N15  C14   single    1.342  0.020  1.342
 7OO  C35  C30   aromatic  1.396  0.020  1.396
 7OO  C30  C29   single    1.478  0.020  1.478
 7OO  O17  C07   double    1.226  0.020  1.226
 7OO  C14  O16   double    1.221  0.020  1.221
 7OO  C14  C09   single    1.528  0.020  1.528
 7OO  C41  C42   aromatic  1.388  0.020  1.388
 7OO  C41  C40   aromatic  1.394  0.020  1.394
 7OO  C42  C43   aromatic  1.390  0.020  1.390
 7OO  C36  C29   aromatic  1.395  0.020  1.395
 7OO  C36  C19   aromatic  1.388  0.020  1.388
 7OO  C29  C28   aromatic  1.392  0.020  1.392
 7OO  C09  N08   single    1.439  0.020  1.439
 7OO  C09  C10   single    1.539  0.020  1.539
 7OO  C07  N08   single    1.344  0.020  1.344
 7OO  C07  C06   single    1.523  0.020  1.523
 7OO  C40  C39   single    1.503  0.020  1.503
 7OO  C40  C45   aromatic  1.393  0.020  1.393
 7OO  C39  C38   single    1.531  0.020  1.531
 7OO  C43  C44   aromatic  1.389  0.020  1.389
 7OO  C05  C06   single    1.535  0.020  1.535
 7OO  C05  P03   single    1.865  0.020  1.865
 7OO  C18  C19   single    1.504  0.020  1.504
 7OO  C18  C06   single    1.534  0.020  1.534
 7OO  C19  C20   aromatic  1.391  0.020  1.391
 7OO  C28  C21   aromatic  1.394  0.020  1.394
 7OO  C02  C38   single    1.518  0.020  1.518
 7OO  C02  N01   single    1.463  0.020  1.463
 7OO  C02  P03   single    1.859  0.020  1.859
 7OO  C10  C11   single    1.535  0.020  1.535
 7OO  C45  C44   aromatic  1.389  0.020  1.389
 7OO  C12  C11   single    1.528  0.020  1.528
 7OO  P03  O04   deloc     1.515  0.020  1.515
 7OO  P03  O37   deloc     1.529  0.020  1.529
 7OO  C20  C21   aromatic  1.394  0.020  1.394
 7OO  C21  C22   single    1.478  0.020  1.478
 7OO  C11  C13   single    1.526  0.020  1.526
 7OO  C23  C22   aromatic  1.396  0.020  1.396
 7OO  C23  C24   aromatic  1.387  0.020  1.387
 7OO  C22  C27   aromatic  1.396  0.020  1.396
 7OO  C24  C25   aromatic  1.389  0.020  1.389
 7OO  C27  C26   aromatic  1.387  0.020  1.387
 7OO  C25  C26   aromatic  1.389  0.020  1.389
 7OO  C10  H102  single    0.970  0.020  1.090
 7OO  C10  H101  single    0.970  0.020  1.090
 7OO  C13  H132  single    0.970  0.020  1.090
 7OO  C13  H131  single    0.970  0.020  1.090
 7OO  C13  H133  single    0.970  0.020  1.090
 7OO  C20  H201  single    0.930  0.020  1.080
 7OO  C24  H241  single    0.930  0.020  1.080
 7OO  C26  H261  single    0.930  0.020  1.080
 7OO  C28  H281  single    0.930  0.020  1.080
 7OO  C02  H021  single    0.970  0.020  1.090
 7OO  C05  H052  single    0.970  0.020  1.090
 7OO  C05  H051  single    0.970  0.020  1.090
 7OO  C06  H061  single    0.970  0.020  1.090
 7OO  C09  H091  single    0.970  0.020  1.090
 7OO  C11  H111  single    0.970  0.020  1.090
 7OO  C12  H122  single    0.970  0.020  1.090
 7OO  C12  H123  single    0.970  0.020  1.090
 7OO  C12  H121  single    0.970  0.020  1.090
 7OO  C18  H181  single    0.970  0.020  1.090
 7OO  C18  H182  single    0.970  0.020  1.090
 7OO  C23  H231  single    0.930  0.020  1.080
 7OO  C25  H251  single    0.930  0.020  1.080
 7OO  C27  H271  single    0.930  0.020  1.080
 7OO  C31  H311  single    0.930  0.020  1.080
 7OO  C32  H321  single    0.930  0.020  1.080
 7OO  C33  H331  single    0.930  0.020  1.080
 7OO  C34  H341  single    0.930  0.020  1.080
 7OO  C35  H351  single    0.930  0.020  1.080
 7OO  C36  H361  single    0.930  0.020  1.080
 7OO  C38  H382  single    0.970  0.020  1.090
 7OO  C38  H381  single    0.970  0.020  1.090
 7OO  C39  H392  single    0.970  0.020  1.090
 7OO  C39  H391  single    0.970  0.020  1.090
 7OO  C41  H411  single    0.930  0.020  1.080
 7OO  C42  H421  single    0.930  0.020  1.080
 7OO  C43  H431  single    0.930  0.020  1.080
 7OO  C44  H441  single    0.930  0.020  1.080
 7OO  C45  H451  single    0.930  0.020  1.080
 7OO  N01  H1    single    0.890  0.020  1.040
 7OO  N01  H011  single    0.890  0.020  1.040
 7OO  N08  H081  single    0.890  0.020  1.040
 7OO  N15  H152  single    0.860  0.020  1.020
 7OO  N15  H151  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7OO  H101  C10  H102  105.04  3.000
 7OO  H101  C10  C11   108.08  3.000
 7OO  H102  C10  C11   108.14  3.000
 7OO  H101  C10  C09   105.98  3.000
 7OO  H102  C10  C09   106.79  3.000
 7OO  C11   C10  C09   121.66  3.000
 7OO  H133  C13  H131  108.01  3.000
 7OO  H133  C13  H132  107.55  3.000
 7OO  H131  C13  H132  107.34  3.000
 7OO  H133  C13  C11   111.74  3.000
 7OO  H131  C13  C11   111.76  3.000
 7OO  H132  C13  C11   110.24  3.000
 7OO  H201  C20  C19   119.01  3.000
 7OO  H201  C20  C21   119.58  3.000
 7OO  C19   C20  C21   121.40  3.000
 7OO  C28   C21  C22   120.90  3.000
 7OO  C22   C21  C20   120.36  3.000
 7OO  C28   C21  C20   118.74  3.000
 7OO  C27   C22  C23   118.34  3.000
 7OO  C27   C22  C21   120.65  3.000
 7OO  C23   C22  C21   121.01  3.000
 7OO  H241  C24  C25   120.13  3.000
 7OO  H241  C24  C23   119.60  3.000
 7OO  C25   C24  C23   120.27  3.000
 7OO  H261  C26  C27   119.65  3.000
 7OO  H261  C26  C25   120.10  3.000
 7OO  C27   C26  C25   120.25  3.000
 7OO  H281  C28  C29   119.55  3.000
 7OO  H281  C28  C21   119.45  3.000
 7OO  C29   C28  C21   120.99  3.000
 7OO  H021  C02  P03   106.92  3.000
 7OO  H021  C02  N01   107.69  3.000
 7OO  P03   C02  N01   110.95  3.000
 7OO  H021  C02  C38   108.48  3.000
 7OO  P03   C02  C38   112.09  3.000
 7OO  N01   C02  C38   110.52  3.000
 7OO  H051  C05  H052  105.66  3.000
 7OO  H051  C05  P03   105.73  3.000
 7OO  H052  C05  P03   110.77  3.000
 7OO  H051  C05  C06   108.12  3.000
 7OO  H052  C05  C06   110.72  3.000
 7OO  P03   C05  C06   115.23  3.000
 7OO  H061  C06  C18   107.21  3.000
 7OO  H061  C06  C07   108.35  3.000
 7OO  C18   C06  C07   110.33  3.000
 7OO  H061  C06  C05   107.94  3.000
 7OO  C18   C06  C05   111.72  3.000
 7OO  C07   C06  C05   111.12  3.000
 7OO  O17   C07  N08   122.80  3.000
 7OO  N08   C07  C06   114.97  3.000
 7OO  O17   C07  C06   122.22  3.000
 7OO  H091  C09  N08   108.97  3.000
 7OO  H091  C09  C14   106.74  3.000
 7OO  N08   C09  C14   111.00  3.000
 7OO  H091  C09  C10   105.02  3.000
 7OO  N08   C09  C10   111.92  3.000
 7OO  C14   C09  C10   112.81  3.000
 7OO  H111  C11  C12   106.07  3.000
 7OO  H111  C11  C13   106.70  3.000
 7OO  C12   C11  C13   110.99  3.000
 7OO  H111  C11  C10   103.76  3.000
 7OO  C13   C11  C10   114.36  3.000
 7OO  C12   C11  C10   114.06  3.000
 7OO  H121  C12  H123  108.06  3.000
 7OO  H121  C12  H122  107.42  3.000
 7OO  H123  C12  H122  106.99  3.000
 7OO  H121  C12  C11   111.51  3.000
 7OO  H123  C12  C11   112.56  3.000
 7OO  H122  C12  C11   110.06  3.000
 7OO  O16   C14  N15   123.22  3.000
 7OO  O16   C14  C09   123.35  3.000
 7OO  N15   C14  C09   113.41  3.000
 7OO  H182  C18  H181  106.90  3.000
 7OO  H182  C18  C19   109.66  3.000
 7OO  H181  C18  C19   110.51  3.000
 7OO  H182  C18  C06   107.70  3.000
 7OO  H181  C18  C06   110.35  3.000
 7OO  C19   C18  C06   111.58  3.000
 7OO  C36   C19  C18   121.28  3.000
 7OO  C18   C19  C20   119.97  3.000
 7OO  C36   C19  C20   118.67  3.000
 7OO  H231  C23  C24   119.36  3.000
 7OO  H231  C23  C22   119.80  3.000
 7OO  C24   C23  C22   120.83  3.000
 7OO  H251  C25  C26   120.30  3.000
 7OO  H251  C25  C24   120.25  3.000
 7OO  C26   C25  C24   119.45  3.000
 7OO  H271  C27  C26   119.29  3.000
 7OO  H271  C27  C22   119.84  3.000
 7OO  C26   C27  C22   120.86  3.000
 7OO  C36   C29  C30   120.02  3.000
 7OO  C36   C29  C28   118.85  3.000
 7OO  C30   C29  C28   121.12  3.000
 7OO  C35   C30  C31   118.50  3.000
 7OO  C35   C30  C29   121.46  3.000
 7OO  C31   C30  C29   120.04  3.000
 7OO  H311  C31  C32   119.42  3.000
 7OO  H311  C31  C30   119.78  3.000
 7OO  C32   C31  C30   120.79  3.000
 7OO  H321  C32  C33   120.09  3.000
 7OO  H321  C32  C31   119.70  3.000
 7OO  C33   C32  C31   120.22  3.000
 7OO  H331  C33  C34   120.20  3.000
 7OO  H331  C33  C32   120.27  3.000
 7OO  C34   C33  C32   119.54  3.000
 7OO  H341  C34  C35   119.65  3.000
 7OO  H341  C34  C33   120.11  3.000
 7OO  C35   C34  C33   120.24  3.000
 7OO  H351  C35  C34   119.53  3.000
 7OO  H351  C35  C30   119.74  3.000
 7OO  C34   C35  C30   120.72  3.000
 7OO  H361  C36  C29   119.64  3.000
 7OO  H361  C36  C19   119.01  3.000
 7OO  C29   C36  C19   121.35  3.000
 7OO  H381  C38  H382  106.06  3.000
 7OO  H381  C38  C39   108.72  3.000
 7OO  H382  C38  C39   107.64  3.000
 7OO  H381  C38  C02   109.06  3.000
 7OO  H382  C38  C02   109.17  3.000
 7OO  C39   C38  C02   115.75  3.000
 7OO  H391  C39  H392  107.14  3.000
 7OO  H391  C39  C40   110.28  3.000
 7OO  H392  C39  C40   110.42  3.000
 7OO  H391  C39  C38   109.47  3.000
 7OO  H392  C39  C38   110.22  3.000
 7OO  C40   C39  C38   109.28  3.000
 7OO  C45   C40  C41   118.30  3.000
 7OO  C45   C40  C39   120.94  3.000
 7OO  C41   C40  C39   120.56  3.000
 7OO  H411  C41  C42   119.58  3.000
 7OO  H411  C41  C40   119.40  3.000
 7OO  C42   C41  C40   121.02  3.000
 7OO  H421  C42  C43   120.02  3.000
 7OO  H421  C42  C41   119.85  3.000
 7OO  C43   C42  C41   120.13  3.000
 7OO  H431  C43  C44   120.27  3.000
 7OO  H431  C43  C42   120.29  3.000
 7OO  C44   C43  C42   119.44  3.000
 7OO  H441  C44  C45   119.80  3.000
 7OO  H441  C44  C43   120.06  3.000
 7OO  C45   C44  C43   120.13  3.000
 7OO  H451  C45  C44   119.61  3.000
 7OO  H451  C45  C40   119.41  3.000
 7OO  C44   C45  C40   120.98  3.000
 7OO  H011  N01  H1    105.34  3.000
 7OO  H011  N01  C02   108.65  3.000
 7OO  H1    N01  C02   109.08  3.000
 7OO  H081  N08  C09   118.54  3.000
 7OO  H081  N08  C07   114.69  3.000
 7OO  C09   N08  C07   120.49  3.000
 7OO  H151  N15  H152  117.43  3.000
 7OO  H151  N15  C14   122.01  3.000
 7OO  H152  N15  C14   120.48  3.000
 7OO  O37   P03  O04   118.16  3.000
 7OO  O37   P03  C05   108.62  3.000
 7OO  O04   P03  C05   108.29  3.000
 7OO  O37   P03  C02   108.66  3.000
 7OO  O04   P03  C02   107.08  3.000
 7OO  C05   P03  C02   105.30  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7OO  CONST_01  C29   C36  C19  C20     0.00   0.0  0
 7OO  CONST_02  C29   C28  C21  C20     0.00   0.0  0
 7OO  CONST_05  C30   C29  C28  C21   180.00   0.0  0
 7OO  CONST_06  C36   C29  C28  C21     0.00   0.0  0
 7OO  CONST_07  C36   C19  C20  C21     0.00   0.0  0
 7OO  CONST_08  C24   C23  C22  C21   180.00   0.0  0
 7OO  CONST_09  C26   C27  C22  C21   180.00   0.0  0
 7OO  CONST_10  C29   C28  C21  C22   180.00   0.0  0
 7OO  CONST_11  C19   C20  C21  C22   180.00   0.0  0
 7OO  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 7OO  CONST_13  C25   C26  C27  C22     0.00   0.0  0
 7OO  CONST_14  C27   C22  C23  C24     0.00   0.0  0
 7OO  CONST_15  C27   C26  C25  C24     0.00   0.0  0
 7OO  CONST_16  C23   C22  C27  C26     0.00   0.0  0
 7OO  CONST_17  C23   C24  C25  C26     0.00   0.0  0
 7OO  CONST_20  C19   C36  C29  C28     0.00   0.0  0
 7OO  CONST_21  C19   C20  C21  C28     0.00   0.0  0
 7OO  CONST_24  C30   C29  C36  C19   180.00   0.0  0
 7OO  CONST_25  C32   C31  C30  C29   180.00   0.0  0
 7OO  CONST_26  C34   C35  C30  C29   180.00   0.0  0
 7OO  CONST_27  C33   C32  C31  C30     0.00   0.0  0
 7OO  CONST_28  C33   C34  C35  C30     0.00   0.0  0
 7OO  CONST_29  C34   C33  C32  C31     0.00   0.0  0
 7OO  CONST_30  C34   C35  C30  C31     0.00   0.0  0
 7OO  CONST_32  C35   C34  C33  C32     0.00   0.0  0
 7OO  CONST_33  C35   C30  C31  C32     0.00   0.0  0
 7OO  CONST_35  C43   C42  C41  C40     0.00   0.0  0
 7OO  CONST_36  C43   C44  C45  C40     0.00   0.0  0
 7OO  CONST_37  C44   C43  C42  C41     0.00   0.0  0
 7OO  CONST_38  C44   C45  C40  C41     0.00   0.0  0
 7OO  CONST_39  C45   C40  C41  C42     0.00   0.0  0
 7OO  CONST_40  C45   C44  C43  C42     0.00   0.0  0
 7OO  CONST_41  C18   C19  C20  C21   180.00   0.0  0
 7OO  CONST_42  C29   C36  C19  C18   180.00   0.0  0
 7OO  CONST_43  C42   C41  C40  C39   180.00   0.0  0
 7OO  CONST_44  C44   C45  C40  C39   180.00   0.0  0
 7OO  CONST_45  H361  C36  C19  C20   180.00   0.0  0
 7OO  CONST_46  H281  C28  C21  C20   180.00   0.0  0
 7OO  CONST_47  H231  C23  C22  C21     0.00   0.0  0
 7OO  CONST_48  H271  C27  C22  C21     0.00   0.0  0
 7OO  CONST_49  H281  C28  C21  C22     0.00   0.0  0
 7OO  CONST_50  H201  C20  C21  C22     0.00   0.0  0
 7OO  CONST_51  H241  C24  C23  C22   180.00   0.0  0
 7OO  CONST_52  H261  C26  C27  C22   180.00   0.0  0
 7OO  CONST_53  H261  C26  C25  C24   180.00   0.0  0
 7OO  CONST_54  H241  C24  C25  C26   180.00   0.0  0
 7OO  CONST_55  H361  C36  C29  C28   180.00   0.0  0
 7OO  CONST_56  H201  C20  C21  C28   180.00   0.0  0
 7OO  CONST_57  H271  C27  C22  C23   180.00   0.0  0
 7OO  CONST_58  H251  C25  C24  C23   180.00   0.0  0
 7OO  CONST_59  H231  C23  C24  C25   180.00   0.0  0
 7OO  CONST_60  H271  C27  C26  C25   180.00   0.0  0
 7OO  CONST_61  H231  C23  C22  C27   180.00   0.0  0
 7OO  CONST_62  H251  C25  C26  C27   180.00   0.0  0
 7OO  CONST_63  H311  C31  C30  C29     0.00   0.0  0
 7OO  CONST_64  H351  C35  C30  C29     0.00   0.0  0
 7OO  CONST_65  H321  C32  C31  C30   180.00   0.0  0
 7OO  CONST_66  H341  C34  C35  C30   180.00   0.0  0
 7OO  CONST_67  H361  C36  C29  C30     0.00   0.0  0
 7OO  CONST_68  H281  C28  C29  C30     0.00   0.0  0
 7OO  CONST_69  H331  C33  C32  C31   180.00   0.0  0
 7OO  CONST_70  H351  C35  C30  C31   180.00   0.0  0
 7OO  CONST_71  H341  C34  C33  C32   180.00   0.0  0
 7OO  CONST_72  H311  C31  C32  C33   180.00   0.0  0
 7OO  CONST_73  H351  C35  C34  C33   180.00   0.0  0
 7OO  CONST_74  H321  C32  C33  C34   180.00   0.0  0
 7OO  CONST_75  H331  C33  C34  C35   180.00   0.0  0
 7OO  CONST_76  H311  C31  C30  C35   180.00   0.0  0
 7OO  CONST_77  H281  C28  C29  C36   180.00   0.0  0
 7OO  CONST_78  H201  C20  C19  C36   180.00   0.0  0
 7OO  CONST_79  H421  C42  C41  C40   180.00   0.0  0
 7OO  CONST_80  H441  C44  C45  C40   180.00   0.0  0
 7OO  CONST_81  H431  C43  C42  C41   180.00   0.0  0
 7OO  CONST_82  H451  C45  C40  C41   180.00   0.0  0
 7OO  CONST_83  H441  C44  C43  C42   180.00   0.0  0
 7OO  CONST_84  H411  C41  C42  C43   180.00   0.0  0
 7OO  CONST_85  H451  C45  C44  C43   180.00   0.0  0
 7OO  CONST_86  H421  C42  C43  C44   180.00   0.0  0
 7OO  CONST_87  H411  C41  C40  C45   180.00   0.0  0
 7OO  CONST_88  H431  C43  C44  C45   180.00   0.0  0
 7OO  CONST_89  C09   N08  C07  C06   180.00   0.0  0
 7OO  CONST_90  O17   C07  N08  C09     0.00   0.0  0
 7OO  CONST_92  H152  N15  C14  C09   180.00   0.0  0
 7OO  CONST_93  H151  N15  C14  C09     0.00   0.0  0
 7OO  CONST_94  H152  N15  C14  O16     0.00   0.0  0
 7OO  CONST_95  H151  N15  C14  O16   180.00   0.0  0
 7OO  Var_01    C06   C18  C19  C20    74.07  30.0  2
 7OO  Var_02    C36   C19  C18  C06  -102.66  30.0  2
 7OO  Var_03    C41   C40  C39  C38    84.20  30.0  3
 7OO  Var_04    C45   C40  C39  C38   -90.50  30.0  3
 7OO  Var_05    H181  C18  C19  C20  -162.76  30.0  2
 7OO  Var_06    H182  C18  C19  C20   -45.17  30.0  2
 7OO  Var_07    H181  C18  C19  C36    20.51  30.0  2
 7OO  Var_08    H182  C18  C19  C36   138.10  30.0  2
 7OO  Var_09    H392  C39  C40  C41  -154.39  30.0  2
 7OO  Var_10    H391  C39  C40  C41   -36.17  30.0  2
 7OO  Var_11    H392  C39  C40  C45    30.90  30.0  2
 7OO  Var_12    H391  C39  C40  C45   149.12  30.0  2
 7OO  Var_13    C40   C39  C38  C02  -177.24  30.0  1
 7OO  Var_14    H382  C38  C39  C40   -54.83  30.0  3
 7OO  Var_15    H381  C38  C39  C40    59.65  30.0  3
 7OO  Var_16    C09   C10  C11  C13   -53.45  30.0  1
 7OO  Var_17    C06   C05  P03  C02   116.35  30.0  1
 7OO  Var_18    O04   P03  C05  C06  -129.38  30.0  3
 7OO  Var_19    O37   P03  C05  C06     0.10  30.0  3
 7OO  Var_20    C12   C11  C10  C09    75.80  30.0  3
 7OO  Var_21    H122  C12  C11  C10   165.90  30.0  3
 7OO  Var_22    H123  C12  C11  C10   -74.85  30.0  3
 7OO  Var_23    H121  C12  C11  C10    46.79  30.0  3
 7OO  Var_24    H132  C13  C11  C10  -171.39  30.0  3
 7OO  Var_25    H131  C13  C11  C10   -52.11  30.0  3
 7OO  Var_26    H133  C13  C11  C10    69.07  30.0  3
 7OO  Var_27    H102  C10  C11  C13  -177.45  30.0  1
 7OO  Var_28    H101  C10  C11  C13    69.34  30.0  1
 7OO  Var_29    H122  C12  C11  C13   -63.17  30.0  3
 7OO  Var_30    H123  C12  C11  C13    56.08  30.0  3
 7OO  Var_31    H121  C12  C11  C13   177.72  30.0  3
 7OO  Var_32    H392  C39  C38  C02    61.24  30.0  1
 7OO  Var_33    H391  C39  C38  C02   -56.36  30.0  1
 7OO  Var_34    H052  C05  P03  C02   -10.31  30.0  1
 7OO  Var_35    H051  C05  P03  C02  -124.31  30.0  1
 7OO  Var_36    H111  C11  C10  C09  -169.27  30.0  3
 7OO  Var_37    H102  C10  C11  C12   -48.19  30.0  1
 7OO  Var_38    H101  C10  C11  C12  -161.41  30.0  1
 7OO  Var_39    H132  C13  C11  C12    57.83  30.0  3
 7OO  Var_40    H131  C13  C11  C12   177.12  30.0  3
 7OO  Var_41    H133  C13  C11  C12   -61.71  30.0  3
 7OO  Var_42    H052  C05  P03  O04   103.96  30.0  1
 7OO  Var_43    H051  C05  P03  O04   -10.04  30.0  1
 7OO  Var_44    H052  C05  P03  O37  -126.56  30.0  1
 7OO  Var_45    H051  C05  P03  O37   119.44  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7OO  chir_01  C02  C38  N01  P03  positiv
 7OO  chir_02  C06  C18  C05  C07  positiv
 7OO  chir_03  C09  N08  C10  C14  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7OO  plan-1  C21   0.020
 7OO  plan-1  C22   0.020
 7OO  plan-1  C24   0.020
 7OO  plan-1  C26   0.020
 7OO  plan-1  C23   0.020
 7OO  plan-1  C25   0.020
 7OO  plan-1  C27   0.020
 7OO  plan-1  H241  0.020
 7OO  plan-1  H261  0.020
 7OO  plan-1  H231  0.020
 7OO  plan-1  H251  0.020
 7OO  plan-1  H271  0.020
 7OO  plan-2  C29   0.020
 7OO  plan-2  C30   0.020
 7OO  plan-2  C31   0.020
 7OO  plan-2  C32   0.020
 7OO  plan-2  C33   0.020
 7OO  plan-2  C34   0.020
 7OO  plan-2  C35   0.020
 7OO  plan-2  H311  0.020
 7OO  plan-2  H321  0.020
 7OO  plan-2  H331  0.020
 7OO  plan-2  H341  0.020
 7OO  plan-2  H351  0.020
 7OO  plan-3  C20   0.020
 7OO  plan-3  C21   0.020
 7OO  plan-3  C22   0.020
 7OO  plan-3  C28   0.020
 7OO  plan-3  C18   0.020
 7OO  plan-3  C19   0.020
 7OO  plan-3  C29   0.020
 7OO  plan-3  C30   0.020
 7OO  plan-3  C36   0.020
 7OO  plan-3  H201  0.020
 7OO  plan-3  H281  0.020
 7OO  plan-3  H361  0.020
 7OO  plan-4  C39   0.020
 7OO  plan-4  C40   0.020
 7OO  plan-4  C41   0.020
 7OO  plan-4  C42   0.020
 7OO  plan-4  C43   0.020
 7OO  plan-4  C44   0.020
 7OO  plan-4  C45   0.020
 7OO  plan-4  H411  0.020
 7OO  plan-4  H421  0.020
 7OO  plan-4  H431  0.020
 7OO  plan-4  H441  0.020
 7OO  plan-4  H451  0.020
 7OO  plan-5  C06   0.020
 7OO  plan-5  C07   0.020
 7OO  plan-5  C09   0.020
 7OO  plan-5  N08   0.020
 7OO  plan-5  O17   0.020
 7OO  plan-5  H081  0.020
 7OO  plan-6  C09   0.020
 7OO  plan-6  C14   0.020
 7OO  plan-6  N15   0.020
 7OO  plan-6  O16   0.020
 7OO  plan-6  H152  0.020
 7OO  plan-6  H151  0.020

